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• W2047865380 abstract "Abstract The iso-polyhalomethanes are important reactive intermediates, displaying intense near-UV absorption bands that have been assigned to the S 0  → S 3 transition on the basis of Time-Dependent Density Functional Theory (TDDFT) calculations. In this work, theory and multi-dimensional Franck–Condon (FC) analysis are used to model the electronic spectra of selected iso-polyhalomethanes. The S 0  → S 3 transition approximately corresponds to a π–π ∗ transition on the halocarbocation subunit, which induces significant geometry changes. The calculated multimode FC profiles capture features of the experimental spectra of the matrix-isolated species, and are compared with the results of previous Resonance Raman studies of the isomers in solution." @default.
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• W2047865380 date "2012-11-01" @default.
• W2047865380 modified "2023-09-25" @default.
• W2047865380 title "On the electronic spectroscopy of the iso-polyhalomethanes" @default.
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• W2047865380 doi "https://doi.org/10.1016/j.cplett.2012.08.066" @default.
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